Basic information
- CAS
346634-91-1- Standard SMILES
CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1- InChIKey
XFBAPSGNWAAXCA-UHFFFAOYSA-N- Molecular formula
- C23H18ClN3O3
- Average molar mass
- 419.9 g/mol
- Monoisotopic mass
- 419.1036691
Names & identifiers
- Preferred name
- 1-[5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
- IUPAC
- 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
- English name
- 1-[5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
- Molecular formula
- C23H18ClN3O3
- Molecular weight
- 419.86
Names & synonyms
1-[5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanoneAK-778/11811129STK285780AKOS001478560AKOS0220616681-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanoneST50981835Z569069055-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-acetyl-1-(4-chlorophenyl)-4-phenyl-1,2, 4-triazolineEthanone, 1-[5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1H-1,2,4-triazol-3-yl]-
Database identifiers
- CAS
346634-91-1- PubChem CID
- 4534642
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 660
Physicochemical properties
- Boiling point
- 557.9 · 557.9±60.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- -0.51 · -0.51±0.40(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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